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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Mar-2021 | /GeomOpt_wB97XD M83 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -2059.40646086; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M89 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1673.9949213; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M76 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -2251.09081734; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M84 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -2059.3941219; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M85 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1811.1511517; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M82 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1811.1435334; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE styrene | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -309.2508804; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE trans-stilbene | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -540.0389884; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M8 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2438.01956992; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M1 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -924.2147475; Eh |
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- 188 Metathesis
- 188 Olefin metathesis
- 101 Ruthenium
- 65 Carbene ligands
- 65 Ligand design
- 23 Chelates
- 23 Hafnium
- 23 Radiochemistry
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